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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013707.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9013707
loop_
_publ_author_name
'Alvaro, M.'
'Nestola, F.'
'Ballaran, T. B.'
'Camara, F.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 0.047 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.5
_cell_angle_gamma                90
_cell_length_a                   9.722
_cell_length_b                   8.941
_cell_length_c                   5.247
_cell_volume                     432.523
_database_code_amcsd             0005004
_diffrn_ambient_pressure         47000
_exptl_crystal_density_diffrn    3.601
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013707
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
FeA 0.25140 0.65490 0.23310 0.25300 0.01130
MgA 0.25140 0.65490 0.23310 0.74700 0.01130
FeB 0.25640 0.01880 0.23000 0.75500 0.01420
MgB 0.25640 0.01880 0.23000 0.12400 0.01420
CaB 0.25200 0.02700 0.28300 0.12100 0.03000
SiA 0.04320 0.34010 0.27480 0.99000 0.01000
AlA 0.04320 0.34010 0.27480 0.01000 0.01000
SiB 0.54770 0.83770 0.23850 0.99000 0.00830
AlB 0.54770 0.83770 0.23850 0.01000 0.00830
O1A 0.86900 0.33780 0.17000 1.00000 0.01200
O1B 0.37100 0.83790 0.13300 1.00000 0.00900
O2A 0.12300 0.49870 0.33300 1.00000 0.01100
O2B 0.62800 0.98680 0.36700 1.00000 0.02000
O3A 0.10400 0.26210 0.57400 1.00000 0.02000
O3B 0.60600 0.71280 0.48400 1.00000 0.01800